3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C21H27ClN4O — CID 56665181

IUPAC3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCC(CC)Nc1c(C)c(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12
InChIInChI=1S/C21H27ClN4O/c1-7-15(8-2)24-20-12(3)13(4)23-21-19(14(5)25-26(20)21)17-10-9-16(27-6)11-18(17)22/h9-11,15,24H,7-8H2,1-6H3
InChIKeyPXSMAGHDBXPHEK-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.58
Rot. Bonds6

About 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 56665181) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID56665181
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCC(CC)Nc1c(C)c(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12
InChIInChI=1S/C21H27ClN4O/c1-7-15(8-2)24-20-12(3)13(4)23-21-19(14(5)25-26(20)21)17-10-9-16(27-6)11-18(17)22/h9-11,15,24H,7-8H2,1-6H3
InChIKeyPXSMAGHDBXPHEK-UHFFFAOYSA-N
XLogP5.58
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 56665181) is 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CCC(CC)Nc1c(C)c(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is PXSMAGHDBXPHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-7-15(8-2)24-20-12(3)13(4)23-21-19(14(5)25-26(20)21)17-10-9-16(27-6)11-18(17)22/h9-11,15,24H,7-8H2,1-6H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 386.93 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-2,5,6-trimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 56665181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).